REMARK Name = BDB025752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.433 -0.553 0.260 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.625 0.601 0.111 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.771 0.507 0.173 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.411 -0.723 0.409 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.590 -1.849 0.568 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.134 -3.054 0.803 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.802 -1.775 0.494 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.759 -3.081 -1.448 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.406 -1.685 -1.422 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.536 -1.540 -0.474 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.461 -2.660 -0.460 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.167 -0.936 0.831 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.001 -1.384 2.039 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.656 -1.063 1.177 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.831 -0.426 0.133 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.322 -0.581 -1.258 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.877 -0.814 0.486 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.669 0.123 1.118 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.018 0.067 1.201 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.639 -0.973 0.626 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.963 -1.942 -0.011 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.615 -1.842 -0.065 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.013 -1.070 0.717 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.789 0.136 1.020 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.838 0.376 -0.078 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.754 -0.717 -0.259 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.187 -1.996 0.065 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.665 -2.065 -0.137 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.323 1.813 -0.078 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.330 1.677 -0.029 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.816 3.091 -0.165 0.00 0.00 +0.248 C ATOM 32 O LIG 1 0.362 3.413 -0.069 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.832 4.165 -0.361 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -3.018 3.942 -1.072 0.00 0.00 +0.033 A ATOM 35 C LIG 1 -3.932 4.984 -1.227 0.00 0.00 +0.042 A ATOM 36 CL LIG 1 -5.391 4.710 -2.098 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -3.675 6.245 -0.690 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.487 6.474 0.003 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -1.566 5.438 0.164 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5